[
  {
    "molid": "mol16783",
    "smiles": "CN(C)C(=N)CCCCCCCCCCCCC(=N)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=N)CCCCCCCCCCCCC(=N)N(C)C",
        "std_free_energy": 1.6096830368041992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=N)CCCCCCCCCCCCC(=[NH2+])N(C)C",
        "std_free_energy": -10.424983978271484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]